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6-Bromohexanoic acid, dodec-9-ynyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

6-Bromohexanoic acid, dodec-9-ynyl ester
SpectraBase Compound ID AYsejxM9AGJ
InChI InChI=1S/C18H31BrO2/c1-2-3-4-5-6-7-8-9-10-14-17-21-18(20)15-12-11-13-16-19/h2,5-17H2,1H3
InChIKey GZOKQFPDJBZXDX-UHFFFAOYSA-N
Mol Weight 359.35 g/mol
Molecular Formula C18H31BrO2
Exact Mass 358.150743 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IwtqnmEAyXj
Name 6-Bromohexanoic acid, dodec-9-ynyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 358.150743236 u
Formula C18H31BrO2
InChI InChI=1S/C18H31BrO2/c1-2-3-4-5-6-7-8-9-10-14-17-21-18(20)15-12-11-13-16-19/h2,5-17H2,1H3
InChIKey GZOKQFPDJBZXDX-UHFFFAOYSA-N
Molecular Weight 359.348 g/mol
SMILES C(CCCC#CCC)CCCCOC(CCCCCBr)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.926959